#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/33/2003346.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2003346
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  51
_journal_year          1995
_journal_page_first    	659
_journal_page_last    	661
_publ_section_title
;
(1Z,3Z)-1,4-Diphenyl-1,4-bis(p-tolylmethylthio)-1,3-butadiene
;
_chemical_formula_sum    	'C32 H30 S2'
_chemical_formula_weight    	478.7
_symmetry_space_group_name_H-M    	'P -1'
_cell_length_a    	7.3431(13)
_cell_length_b    	7.6239(17)
_cell_length_c    	12.2209(20)
_cell_angle_alpha    	78.411(16)
_cell_angle_beta    	78.381(14)
_cell_angle_gamma    	79.439(15)
_cell_volume    	649.2(2)
_cell_formula_units_Z    	1
_exptl_crystal_density_diffrn    	1.224
_exptl_crystal_density_meas    	?
_diffrn_radiation_type    	'MoK\a'
_diffrn_radiation_wavelength    	0.71073
_cell_measurement_reflns_used    	32
_cell_measurement_theta_min    	11.0
_cell_measurement_theta_max    	15.0
_exptl_absorpt_coefficient_mu    	0.213
_cell_measurement_temperature    	158
_exptl_crystal_description    	'Plate'
_exptl_crystal_size_max    	0.44
_exptl_crystal_size_mid    	0.30
_exptl_crystal_size_min    	0.13
_exptl_crystal_size_rad    	?
_exptl_crystal_colour    	'Colourless'
_chemical_compound_source    	?
_diffrn_measurement_device    	'Siemens R3m/V'
_diffrn_measurement_method    	'\q--2\q'
_exptl_absorpt_correction_type    	?
_exptl_absorpt_correction_T_min    	?
_exptl_absorpt_correction_T_max    	?
_diffrn_reflns_number    	1868
_reflns_number_total    	1634
_reflns_number_observed    	1506
_reflns_observed_criterion    	>3.0\s(F)
_diffrn_reflns_av_R_equivalents    	0.0105
_diffrn_reflns_theta_max    	22.5
_diffrn_reflns_limit_h_min    	0
_diffrn_reflns_limit_h_max    	7
_diffrn_reflns_limit_k_min    	-8
_diffrn_reflns_limit_k_max    	8
_diffrn_reflns_limit_l_min    	-12
_diffrn_reflns_limit_l_max    	13
_diffrn_standards_number    	2
_diffrn_standards_interval_count    	98
_diffrn_standards_interval_time    	?
_diffrn_standards_decay_%    	0
_refine_ls_structure_factor_coef    	F^2^
_refine_ls_R_factor_obs    	0.043
_refine_ls_wR_factor_obs    	0.049
_refine_ls_goodness_of_fit_obs    	1.42
_refine_ls_number_reflns    	1506
_refine_ls_number_parameters    	214
_refine_ls_hydrogen_treatment    	'refall'
_refine_ls_weighting_scheme    	'1/[\s^2^(F)+0.0005F^2^]'
_refine_ls_shift/esd_max    	0.001
_refine_diff_density_max    	0.24
_refine_diff_density_min    	-0.21
_refine_ls_extinction_method    	?
_refine_ls_extinction_coef    	?
_atom_type_scat_source    	'IntTabIV'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    S(1) .2962(1) .7042(1) .4776(1) .0274(3)
    C(1) .2440(3) .9388(3) .4228(2) .0228(10)
    C(2) .0778(4) 1.0342(4) .4615(2) .0257(11)
    C(3) .3938(4) 1.0257(4) .3414(2) .0249(10)
    C(4) .3486(4) 1.1654(4) .2534(2) .0300(11)
    C(5) .4860(4) 1.2530(4) .1806(3) .0352(12)
    C(6) .6729(5) 1.2030(4) .1943(3) .0380(13)
    C(7) .7219(4) 1.0610(5) .2791(3) .0365(12)
    C(8) .5840(4) .9733(4) .3512(3) .0298(11)
    C(9) .3678(4) .6136(4) .3454(3) .0293(11)
    C(10) .2165(4) .6468(3) .2741(2) .0247(10)
    C(11) .0557(4) .5642(4) .3104(3) .0280(11)
    C(12) -.0786(4) .5861(4) .2415(3) .0309(11)
    C(13) -.0588(4) .6940(4) .1353(2) .0316(11)
    C(14) .0985(4) .7809(4) .1005(3) .0327(11)
    C(15) .2342(4) .7584(4) .1681(2) .0295(11)
    C(16) -.2042(6) .7186(6) .0594(3) .0513(16)
    H(2) .0632(31) 1.1594(34) .4370(19) .011(6)
    H(4) .2153(41) 1.1990(36) .2479(22) .033(8)
    H(5) .4475(36) 1.3488(38) .1222(24) .027(7)
    H(6) .7669(46) 1.2594(43) .1468(27) .052(10)
    H(7) .8571(45) 1.0272(40) .2891(25) .045(9)
    H(8) .6169(37) .8770(37) .4095(24) .028(8)
    H(9A) .4021(38) .4895(39) .3706(22) .028(7)
    H(9B) .4805(39) .6638(36) .3002(22) .028(7)
    H(11) .0339(33) .4921(33) .3863(22) .016(6)
    H(12) -.1819(41) .5289(36) .2660(23) .029(8)
    H(14) .1096(39) .8551(37) .0313(25) .033(8)
    H(15) .3460(40) .8116(36) .1406(22) .025(7)
    H(16A) -.2954(57) .6417(52) .0862(32) .074(13)
    H(16B) -.1569(65) .7237(63) -.0180(42) .109(18)
    H(16C) -.2865(61) .8288(58) .0675(35) .083(14)
_cod_database_code 2003346